An isomer of the endohedral metallofullerene Sc3N@C80 with D5h symmetry

被引:82
作者
Duchamp, JC
Demortier, A
Fletcher, KR
Dorn, D
Iezzi, EB
Glass, T
Dorn, HC
机构
[1] Emory & Henry Coll, Dept Chem, Emory, VA 24327 USA
[2] Virginia Polytech Inst & State Univ, Dept Chem, Blacksburg, VA 24060 USA
基金
美国国家科学基金会;
关键词
D O I
10.1016/S0009-2614(03)00844-3
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The discovery of a new isomer of the endohedral metallofullerene Sc3N@C-80 is reported. C-13 labeled (similar to9%) Sc3N@C-80 has been synthesized and has been characterized by HPLC, mass spectroscopy and C-13 NMR data. The C-13 NMR spectrum shows six peaks with a 1:2:2:1:1:1 ratio that are assigned to the D-5h isomer. The results of theoretical calculations are also reported for the I-h and D-5h isomers of SC3N@C-80. (C) 2003 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:655 / 659
页数:5
相关论文
共 26 条
  • [1] Bonding within the endohedral fullerenes Sc3N@C78 and Sc3N@C80 as determined by density functional calculations and reexamination of the crystal structure of {Sc3N@C78}•Co(OEP)•1.5(C6H6)•0.3(CHCl3)
    Campanera, JM
    Bo, C
    Olmstead, MM
    Balch, AL
    Poblet, JM
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (51) : 12356 - 12364
  • [2] EELS and 13C NMR characterization of pure Ti2@C80 metallofullerene
    Cao, BP
    Hasegawa, M
    Okada, K
    Tomiyama, T
    Okazaki, T
    Suenaga, K
    Shinohara, H
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2001, 123 (39) : 9679 - 9680
  • [3] A comparison of models for calculating nuclear magnetic resonance shielding tensors
    Cheeseman, JR
    Trucks, GW
    Keith, TA
    Frisch, MJ
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (14) : 5497 - 5509
  • [4] BEYOND C-60 - THE HIGHER FULLERENES
    DIEDERICH, F
    WHETTEN, RL
    [J]. ACCOUNTS OF CHEMICAL RESEARCH, 1992, 25 (03) : 119 - 126
  • [5] Fowler P.W., 2006, ATLAS FULLERENES
  • [6] CHARGING AND EQUILIBRATION OF FULLERENE ISOMERS
    FOWLER, PW
    ZERBETTO, F
    [J]. CHEMICAL PHYSICS LETTERS, 1995, 243 (1-2) : 36 - 41
  • [7] FRISCH MJ, 2001, GAUSSIAN 98 REVISION
  • [8] Fullerene C80:: Are there still more isomers?
    Furche, F
    Ahlrichs, R
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (23) : 10362 - 10367
  • [9] Isolation and characterization of C-80
    Hennrich, FH
    Michel, RH
    Fischer, A
    RichardSchneider, S
    Gilb, S
    Kappes, MM
    Fuchs, D
    Burk, M
    Kobayashi, K
    Nagase, S
    [J]. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1996, 35 (15): : 1732 - 1734
  • [10] A symmetric derivative of the trimetallic nitride endohedral metallofullerene, Sc3N@C80
    Iezzi, EB
    Duchamp, JC
    Harich, K
    Glass, TE
    Lee, HM
    Olmstead, MM
    Balch, AL
    Dorn, HC
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2002, 124 (04) : 524 - 525